Pedro Silva
pedros@ufp.edu.pt
>Use nprint=8
>Hope this helps (but output will be really large).
>All the best,
>Alex
>
I was hoping that there was a more economical way, such as a set of commands requesting that only the charges/spins were printed, or only the orbitals, etc. :-(
I have realized that the default behavior (i.e. NPRINT=7) depends on RUNTYP and PCM:
1) RUNTYP=optimize without PCM deck does not print orbitals and charges/spins at the first and last points of optimization
2) RUNTYP=optimize and a PCM deck prints orbitals and charges/spins at the first and last points of optimization
3) RUNTYP=rsurface (1D-scan) and a PCM deck prints orbitals and charges/spins at the last points of each optimized scan point
4) RUNTYP=rsurface (2D-scan) and a PCM deck does not print orbitals and charges/spins
Would it be very hard to make changes to ensure consistency in future releases?
Thank you so much for all your help!
pedro